[molpro-user] DIfficulty in performing caspt2 calculation for a Cs symmetry molecule
Peterson, Kirk
kipeters at wsu.edu
Fri Jul 7 17:29:26 CEST 2017
Hi,
you have a few different problems.
1) The one that is causing the crash is in your geometry specification. For geomtyp=xyz, you need a comment line after you give the number of atoms. So this should look like:
geometry={
11
some comment
c -1.718709 -0.915067 0.000000
c -1.404240 0.390665 0.000000
c -0.039788 0.957497 0.000000
c 1.083537 0.260963 0.000000
c 2.177125 -0.470488 0.000000
h -2.743881 -1.236940 0.000000
h -0.965876 -1.682834 0.000000
h -2.199370 1.116760 0.000000
h 0.037106 2.031949 0.000000
h 2.646562 -0.773291 0.919308
h 2.646562 -0.773291 -0.919308
}
1) while you don’t need the symmetry directive (the program will automatically detect Cs symmetry), the syntax would be “symmetry,z”
2) “units” is not a valid directive in Molpro. If you want to set angstrom units (note this is actually the default for geomtyp=xyz), just specify “angstroms” before the geometry block.
3) In the hf, “spin” is not the multiplicity but the multiplicity minus one (i.e., the number of unpaired electrons). So set spin=0.
regards,
-Kirk
On Jul 7, 2017, at 12:24 AM, Gayatri Biswal <gtr09bswl at gmail.com<mailto:gtr09bswl at gmail.com>> wrote:
Respected all,
I am trying to do caspt2 calculation with Cs symmetric molecule in molpro. As a beginner, I am facing difficulty in solving this issue: (the output file)
Primary working directories : /tmp/guest
Secondary working directories : /tmp/guest
Wavefunction directory : /home/guest/wfu/
Main file repository : /tmp/guest/
SHA1 : 1971318a7c8b7689ab212db5e53cd7feda41ecd9
NAME : 2012.1.52
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.8.5
BLASLIB :
id : niser
Nodes nprocs
chemlab4.niser.ac.in<https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=5MwDf41QRspWyBJUVz7V24V1rrp6VZ0Oa6K8L7xw-CA&s=dJAePG39sGJmXlRTSuYCfaitlwmnCxK-CvI9IVsjc9E&e=> 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,va caspt2
memory,400,m
units=angstrom
gprint,orbitals=15,pspace
geomtyp=xyz
symmetry=Cs
geometry={
11
c -1.718709 -0.915067 0.000000
c -1.404240 0.390665 0.000000
c -0.039788 0.957497 0.000000
c 1.083537 0.260963 0.000000
c 2.177125 -0.470488 0.000000
h -2.743881 -1.236940 0.000000
h -0.965876 -1.682834 0.000000
h -2.199370 1.116760 0.000000
h 0.037106 2.031949 0.000000
h 2.646562 -0.773291 0.919308
h 2.646562 -0.773291 -0.919308
}
cartesian,1
basis=sto-3g
{hf;
wf,charge=0,symmetry=0,spin=1;
orbital,2100.2}
put,molden,va-rhf.molden;
cartesian,1
basis=sto-3g
{casscf
closed,25,6
occ,25,6
start,2101.2
orbital,2102.2}
put,molden,va-cas-sto-3g.molden;orb,2102.2
cartesian,1
basis=6-31g(d)
{casscf
closed,25,6
occ,25,6
start,2102.2
orbital,2103.2}
put,molden,va-cas-6-31g(d).molden;orb,2103.2
{rs2,
state,1,1}
Variables initialized (782), CPU time= 0.00 sec
Commands initialized (547), CPU time= 0.01 sec, 517 directives.
Default parameters read. Elapsed time= 0.03 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked Jun 27 2017 09:56:37
**********************************************************************************************************************************
LABEL * va caspt2
Linux-3.10.0-327.13.1.el7.x86_64/chemlab4.niser.ac.in<https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=5MwDf41QRspWyBJUVz7V24V1rrp6VZ0Oa6K8L7xw-CA&s=dJAePG39sGJmXlRTSuYCfaitlwmnCxK-CvI9IVsjc9E&e=>(x86_64) 64 bit serial version DATE: 07-Jul-17 TIME: 12:47:51
**********************************************************************************************************************************
SHA1: 1971318a7c8b7689ab212db5e53cd7feda41ecd9
**********************************************************************************************************************************
SETTING UNITS = 1.88972613 BOHR
SETTING GEOMTYP = XYZ
VARIABLE CS UNDEFINED, ASSUMING 0
SETTING SYMMETRY = 0.00000000
Faulty geometry input, specified line:
ENDGEOM
Your input contained 1 fields, but there should have been 4
Z matrix Current Z-matrix
========
Records: 700.0 700.0
Maximum, total, and current numbers of geometry points 100 0 0
Orientation using atomic masses
# Tag N1 Distance N2 Angle N3 Angle J
1 1 C 0 GX1 0 GY1 0 GZ1
2 2 C 0 GX2 0 GY2 0 GZ2
3 3 C 0 GX3 0 GY3 0 GZ3
4 4 C 0 GX4 0 GY4 0 GZ4 0
5 5 H 0 GX5 0 GY5 0 GZ5 0
6 6 H 0 GX6 0 GY6 0 GZ6 0
7 7 H 0 GX7 0 GY7 0 GZ7 0
8 8 H 0 GX8 0 GY8 0 GZ8 0
9 9 H 0 GX9 0 GY9 0 GZ9 0
10 10 H 0 GX10 0 GY10 0 GZ10 0
? Error
? Too few geometry parameters given on zmatrix line
? The problem occurs in zmatrix
129,1 Bot
I can't the error in my input file. Please help me out with this.
GB
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